Fluorine in PDB 7nnb: Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.

Enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.

All present enzymatic activity of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.:
2.7.2.8;

Protein crystallography data

The structure of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol., PDB code: 7nnb was solved by V.Mendes, S.E.Thomas, J.Cory-Wright, T.L.Blundell, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å) 44.63 / 2.19
Space group H 3 2
Cell size a, b, c (Å), α, β, γ (°) 173.877, 173.877, 71.906, 90, 90, 120
R / Rfree (%) 19.9 / 26

Fluorine Binding Sites:

The binding sites of Fluorine atom in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. (pdb code 7nnb). This binding sites where shown within 5.0 Angstroms radius around Fluorine atom.
In total 6 binding sites of Fluorine where determined in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol., PDB code: 7nnb:
Jump to Fluorine binding site number: 1; 2; 3; 4; 5; 6;

Fluorine binding site 1 out of 6 in 7nnb

Go back to Fluorine Binding Sites List in 7nnb
Fluorine binding site 1 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 1 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:71.3
occ:0.50
 F13 A:97Q301 0.0 71.3 0.5
C12 A:97Q301 1.4 70.5 0.5
F14 A:97Q301 2.2 67.1 0.5
F15 A:97Q301 2.2 66.4 0.5
C11 A:97Q301 2.3 72.7 0.5
N05 A:97Q301 3.0 75.7 0.5
C06 A:97Q301 3.0 70.4 0.5
C10 A:97Q301 3.4 70.6 0.5
CD2 A:LEU168 3.4 82.3 1.0
CD1 A:LEU168 3.6 77.7 1.0
CG2 A:ILE127 3.8 52.4 1.0
CG A:LEU168 3.9 81.3 1.0
F17 A:97Q301 4.1 82.4 0.5
CD1 A:LEU134 4.1 63.8 1.0
C04 A:97Q301 4.1 78.4 0.5
C07 A:97Q301 4.3 73.4 0.5
CB A:LEU168 4.4 79.7 1.0
C09 A:97Q301 4.5 70.4 0.5
CG1 A:VAL125 4.6 73.2 1.0
C16 A:97Q301 4.7 80.0 0.5
C08 A:97Q301 4.9 70.1 0.5

Fluorine binding site 2 out of 6 in 7nnb

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Fluorine binding site 2 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 2 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:67.1
occ:0.50
 F14 A:97Q301 0.0 67.1 0.5
C12 A:97Q301 1.4 70.5 0.5
F13 A:97Q301 2.2 71.3 0.5
F15 A:97Q301 2.2 66.4 0.5
C11 A:97Q301 2.4 72.7 0.5
N05 A:97Q301 2.6 75.7 0.5
C06 A:97Q301 2.9 70.4 0.5
F17 A:97Q301 3.4 82.4 0.5
C10 A:97Q301 3.6 70.6 0.5
C04 A:97Q301 3.7 78.4 0.5
C16 A:97Q301 4.2 80.0 0.5
C07 A:97Q301 4.2 73.4 0.5
CB A:ALA132 4.4 57.4 1.0
C09 A:97Q301 4.8 70.4 0.5
CD1 A:LEU134 4.8 63.8 1.0
C03 A:97Q301 4.9 76.6 0.5
F19 A:97Q301 4.9 86.8 0.5

Fluorine binding site 3 out of 6 in 7nnb

Go back to Fluorine Binding Sites List in 7nnb
Fluorine binding site 3 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 3 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:66.4
occ:0.50
 F15 A:97Q301 0.0 66.4 0.5
C12 A:97Q301 1.4 70.5 0.5
F14 A:97Q301 2.2 67.1 0.5
F13 A:97Q301 2.2 71.3 0.5
C11 A:97Q301 2.4 72.7 0.5
C10 A:97Q301 2.8 70.6 0.5
CG2 A:ILE127 3.5 52.4 1.0
C06 A:97Q301 3.7 70.4 0.5
N05 A:97Q301 4.1 75.7 0.5
C09 A:97Q301 4.2 70.4 0.5
CB A:ASP131 4.3 52.0 1.0
CG1 A:VAL125 4.5 73.2 1.0
CB A:ILE127 4.7 55.7 1.0
CD1 A:LEU134 4.7 63.8 1.0
C07 A:97Q301 4.8 73.4 0.5
O A:GLY126 4.9 49.1 1.0
CG A:ASP131 4.9 50.9 1.0

Fluorine binding site 4 out of 6 in 7nnb

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Fluorine binding site 4 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 4 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:82.4
occ:0.50
 F17 A:97Q301 0.0 82.4 0.5
C16 A:97Q301 1.4 80.0 0.5
F19 A:97Q301 2.2 86.8 0.5
F18 A:97Q301 2.2 76.6 0.5
C04 A:97Q301 2.4 78.4 0.5
N05 A:97Q301 2.6 75.7 0.5
F14 A:97Q301 3.4 67.1 0.5
C03 A:97Q301 3.7 76.6 0.5
C06 A:97Q301 3.9 70.4 0.5
F13 A:97Q301 4.1 71.3 0.5
O A:ALA164 4.2 93.6 1.0
C12 A:97Q301 4.2 70.5 0.5
CB A:ALA164 4.5 68.5 1.0
CB A:LEU168 4.6 79.7 1.0
C11 A:97Q301 4.6 72.7 0.5
C A:ALA164 4.7 91.0 1.0
C02 A:97Q301 4.7 79.0 0.5
CA A:ALA164 4.8 82.3 1.0
N A:LEU168 4.8 95.1 1.0
CB A:ASP167 4.8 113.9 1.0
C07 A:97Q301 4.9 73.4 0.5
CA A:LEU168 4.9 87.5 1.0

Fluorine binding site 5 out of 6 in 7nnb

Go back to Fluorine Binding Sites List in 7nnb
Fluorine binding site 5 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 5 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:76.6
occ:0.50
 F18 A:97Q301 0.0 76.6 0.5
C16 A:97Q301 1.4 80.0 0.5
F17 A:97Q301 2.2 82.4 0.5
F19 A:97Q301 2.2 86.8 0.5
C04 A:97Q301 2.4 78.4 0.5
C03 A:97Q301 3.1 76.6 0.5
N A:LEU168 3.2 95.1 1.0
CB A:ASP167 3.3 113.9 1.0
N05 A:97Q301 3.3 75.7 0.5
CA A:LEU168 3.5 87.5 1.0
O A:ALA164 3.8 93.6 1.0
CB A:LEU168 3.8 79.7 1.0
C A:ASP167 3.9 100.9 1.0
CA A:ASP167 4.2 109.5 1.0
CG A:ASP167 4.3 116.3 1.0
C02 A:97Q301 4.3 79.0 0.5
OD2 A:ASP167 4.4 108.3 1.0
C06 A:97Q301 4.5 70.4 0.5
O A:ASP167 4.7 95.1 1.0
CD1 A:LEU168 4.7 77.7 1.0
C A:ALA164 4.7 91.0 1.0
CG A:LEU168 4.9 81.3 1.0
C A:LEU168 4.9 80.2 1.0
C07 A:97Q301 5.0 73.4 0.5

Fluorine binding site 6 out of 6 in 7nnb

Go back to Fluorine Binding Sites List in 7nnb
Fluorine binding site 6 out of 6 in the Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol.


Mono view


Stereo pair view

A full contact list of Fluorine with other atoms in the F binding site number 6 of Crystal Structure of Mycobacterium Tuberculosis Argb in Complex with 2,8-Bis(Trifluoromethyl)Quinolin-4-Ol. within 5.0Å range:
probe atom residue distance (Å) B Occ
A:F301

b:86.8
occ:0.50
 F19 A:97Q301 0.0 86.8 0.5
C16 A:97Q301 1.4 80.0 0.5
F17 A:97Q301 2.2 82.4 0.5
F18 A:97Q301 2.2 76.6 0.5
C04 A:97Q301 2.3 78.4 0.5
C03 A:97Q301 3.0 76.6 0.5
N05 A:97Q301 3.3 75.7 0.5
C02 A:97Q301 4.3 79.0 0.5
C06 A:97Q301 4.5 70.4 0.5
CB A:ASP167 4.8 113.9 1.0
F14 A:97Q301 4.9 67.1 0.5
OD2 A:ASP167 4.9 108.3 1.0
C07 A:97Q301 4.9 73.4 0.5

Reference:

P.Gupta, S.E.Thomas, S.A.Zaidan, M.A.Pasillas, J.Cory-Wright, V.Sebastian-Perez, A.Burgess, E.Cattermole, C.Meghir, C.Abell, A.G.Coyne, W.R.Jacobs, T.L.Blundell, S.Tiwari, V.Mendes. A Fragment-Based Approach to Assess the Ligandability of Argb, Argc, Argd and Argf in the L-Arginine Biosynthetic Pathway of Mycobacterium Tuberculosis Comput Struct Biotechnol J V. 19 3491 2021.
ISSN: ESSN 2001-0370
DOI: 10.1016/J.CSBJ.2021.06.006
Page generated: Fri Aug 2 10:07:17 2024

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